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Home> Hot Product Listed 2   > 2-Propenoicacid,3-cyano-3-(dimethylamino)-2-methyl-,methylester,(2E)-
79472-91-6 structure

2-Propenoicacid,3-cyano-3-(dimethylamino)-2-methyl-,methylester,(2E)-

Iupac Name:[cyano-(3-phenoxyphenyl)methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CAS No.:79472-91-6
Molecular Weight:502.9126896
Molecular Formula:C13H9F2NO2 (isomer)
Names and Identifiers
Synonyms

2-propenoic acid, 3-cyano-3-(dimethylamino)-2-methyl-, methyl ester, (2e)- methyl (2e)-3-cyano-3-(dimethylamino)-2-methylprop-2-enoate

Inchi
InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3
InChkey
INISTDXBRIBGOC-UHFFFAOYSA-N
Canonical Smiles
CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl
Properties
Boiling Point
499.7°C at 760 mmHg
Refractive Index
1.572
Safety and Handling
Safety Statements
A poison by ingestion and intraperitoneal routse. Moderately toxic by inhalation and subcutaneous routes. Low toxicity by skin contact. Experimental reproductive effects. An eye irritant. When heated to decomposition it emits toxic vapors of NOx, Fl−, and Cl−.
HazardClass
6.1(b)
PackingGroup
III
Transport
2902
Computational chemical data
  • Molecular Weight:502.9126896g/mol
  • Molecular Formula:C13H9F2NO2
  • Compound Is Canonicalized:True
  • Exact Mass:502.127
  • Monoisotopic Mass:502.127
  • Complexity:735
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:71.4A^2
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7MYAEAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwIQAAAADT7hmDYyzoLABACY BiTSSACCCAAhJwAIiIGObogOpjLFs7vHOCjk0BHY6A/QwLAOCAABIAAAABAQAAJAAAAAIAAAAAAA AA==
 
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